Persistent Identifier
|
doi:10.18419/darus-1251 |
Publication Date
|
2021-04-20 |
Title
| Publication data for: "Experimental and Theoretical Study on the Role of Monomeric vs Dimeric Rhodium Oxazolidinone Norbornadiene Complexes in Catalytic Asymmetric 1,2- and 1,4-Additions", data from Kästner group |
Author
| Gugeler, Katrin (Universität Stuttgart)
Kästner, Johannes (Universität Stuttgart) - ORCID: 0000-0001-6178-7669 |
Point of Contact
|
Use email button above to contact.
Kästner, Johannes (Universität Stuttgart) |
Description
| This dataset includes all relevant files from all theoretical calculations at DFT level and semi-empirical GFN2-xTB level. The file "complex_solvation.tgz" includes all calculations for the solvation of the dimeric complexes with water. That includes geometry optimizations. The file "1_4_addition.tgz" includes all calculations for the 1,4-addition of cyclic enones for all different binding modes. That includes geometry optimizations, transition state searches and single-point energy calculations. |
Subject
| Chemistry |
Keyword
| 1,4-Addition
Monomer http://data.loterre.fr/ark:/67375/37T-JKHDZ657-T (Loterre Chemistry Vocabulary)
X-ray Absorption Spectroscopy
Rhodium Catalysis
1,2-Addition
Dimer http://data.loterre.fr/ark:/67375/37T-HMLP0CF8-Q (Loterre Chemistry Vocabulary)
Theoretical Calculations |
Topic Classification
| Density-Functional Theory (Loterre Chemistry Vocabulary) http://data.loterre.fr/ark:/67375/37T-ZXF89R7V-V |
Related Publication
| M. Kirchhof, K. Gugeler, F. R. Fischer, M. Nowakowski, A. Bauer, S. Alvarez-Barcia, K. Abitaev, M. Schnierle, Y. Qawasmi, W. Frey, A. Baro, D. P. Estes, T. Sottmann, M. R. Ringenberg, B. Plietker, M. Bauer, J. Kästner, S. Laschat, Organometallics 2020, 39, 3131-3145. doi: 10.1021/acs.organomet.0c00310 https://doi.org/10.1021/acs.organomet.0c00310 |
Language
| English |
Funding Information
| DFG: 358283783 - SFB 1333 |
Project
| Project C4 (Level 1) |
Depositor
| Gugeler, Katrin |
Deposit Date
| 2021 |
Data Type
| Theoretical Data |